2-(dimethylamino)-N-(1-{7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 359357
• 分子式: C26H38N6O4
• 平均质量: 498.61772
• 单一同位素质量: 498.29545373
• SMILES: c1(n2c(nn1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCn2c(CC1)nnc2C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C26H38N6O4/c1-18(2)16-21(27-24(34)17-30(3)4)26-29-28-23-12-13-31(14-15-32(23)26)25(35)11-10-22(33)19-6-8-20(36-5)9-7-19/h6-9,18,21H,10-17H2,1-5H3,(H,27,34)
• InChIKey: LTAIKBQOGMOARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N~1~-(1-{7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.835012
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4136878
• LogD (pH = 7.4): 0.22402596
• Log P: 0.57853043
• 摩尔折射率: 139.0113 cm^3
• 极化性: 52.97126 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.02
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8